Li2Cr5(Si2O7)2

High-Entropy Materials HEA

MP-ID: mp-860838 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Cr5(Si2O7)2

MP-ID

mp-860838

Elements

Sites

Density

3.3669

g/cm³

Volume

300.95

Å³

Cell a

7.6141

Cell b

8.0479

Cell c

5.6386

α Angle

90.97

β Angle

105.72

γ Angle

113.88

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.15	7.2823	7.2	(0,1,0)
13.35	6.6330	6.5	(1,0,0)
13.71	6.4588	5.4	(1,-1,0)
16.50	5.3712	24.2	(0,0,1)
19.07	4.6541	6.6	(0,1,-1)
19.64	4.5208	33.9	(1,-1,-1)
21.62	4.1100	2.7	(1,1,0)
23.44	3.7946	18.8	(1,1,-1)
24.29	3.6649	5.1	(1,0,1)
24.30	3.6626	9.4	(2,-1,0)
24.45	3.6412	3.7	(0,2,0)
25.58	3.4827	65.6	(2,-1,-1)
26.88	3.3165	9.0	(2,0,0)
26.96	3.3066	1.4	(2,0,-1)
27.55	3.2379	1.5	(0,2,-1)
27.62	3.2294	24.6	(2,-2,0)
28.21	3.1632	100.0	(1,-2,1)
29.79	2.9996	3.8	(2,-2,-1)
30.75	2.9077	3.1	(1,1,1)
31.61	2.8308	28.1	(0,2,1)
31.93	2.8032	3.4	(1,0,-2)
32.71	2.7381	34.6	(1,2,0)
33.07	2.7088	19.7	(1,2,-1)
33.31	2.6900	2.0	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.62565

eV/atom

Energy/atom

-6.34788

eV/atom

Energy above Hull

2.0345

eV/atom

Uncorrected Energy

-5.5634

eV/atom

Volume/atom

12.04

Å³

c/a Ratio

0.7405

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.560

Element Family

Metalloid-Nonmetal

Solute Fraction

0.440

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1419

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4934

J/mol·K

Ω Parameter

0.9809

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.727%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9266

smaller = more stable mixing

VEC

4.160

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.481

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8237

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxklz aaabxkow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-860838

Reference Citation

The crystal structure and related material properties of Li2Cr5(Si2O7)2 were obtained from the Materials Project database (MP-ID: mp-860838, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li2Cr5(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61409200
_cell_length_b   8.04789748
_cell_length_c   5.63854573
_cell_angle_alpha   90.96636216
_cell_angle_beta   105.72296962
_cell_angle_gamma   113.88217701
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr5(Si2O7)2
_chemical_formula_sum   'Li2 Cr5 Si4 O14'
_cell_volume   300.95023523
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.45192900  0.23302100  0.10785500  1.0
  Li  Li1  1  0.54807100  0.76697900  0.89214500  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr3  1  0.81209100  0.08006400  0.38426100  1.0
  Cr  Cr4  1  0.71030800  0.66424700  0.57427900  1.0
  Cr  Cr5  1  0.28969200  0.33575300  0.42572100  1.0
  Cr  Cr6  1  0.18790900  0.91993600  0.61573900  1.0
  Si  Si7  1  0.85615000  0.49443500  0.22323800  1.0
  Si  Si8  1  0.39678500  0.79555200  0.20933400  1.0
  Si  Si9  1  0.60321500  0.20444800  0.79066600  1.0
  Si  Si10  1  0.14385000  0.50556500  0.77676200  1.0
  O  O11  1  0.56981600  0.88487700  0.17026300  1.0
  O  O12  1  0.95404000  0.78147500  0.34754000  1.0
  O  O13  1  0.27607800  0.53690000  0.01737900  1.0
  O  O14  1  0.72649300  0.40815100  0.32472600  1.0
  O  O15  1  0.27111500  0.02717300  0.18716300  1.0
  O  O16  1  0.44468700  0.70786700  0.40849300  1.0
  O  O17  1  0.01140800  0.30665500  0.22912300  1.0
  O  O18  1  0.98859200  0.69334500  0.77087700  1.0
  O  O19  1  0.55531300  0.29213300  0.59150700  1.0
  O  O20  1  0.72888500  0.97282700  0.81283700  1.0
  O  O21  1  0.27350700  0.59184900  0.67527400  1.0
  O  O22  1  0.72392200  0.46310000  0.98262100  1.0
  O  O23  1  0.04596000  0.21852500  0.65246000  1.0
  O  O24  1  0.43018400  0.11512300  0.82973700  1.0

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